CID 45790067

(4-amino-3-(methoxycarbonyl)phenyl)boronic acid pinacol ester

Structural Information

Molecular Formula
C14H20BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)N)C(=O)OC
InChI
InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-11(16)10(8-9)12(17)18-5/h6-8H,16H2,1-5H3
InChIKey
DQZPCTKBZUCRNT-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

277.14853 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.15581 159.2
[M+Na]+ 300.13775 168.2
[M-H]- 276.14125 167.8
[M+NH4]+ 295.18235 178.6
[M+K]+ 316.11169 168.9
[M+H-H2O]+ 260.14579 154.9
[M+HCOO]- 322.14673 179.8
[M+CH3COO]- 336.16238 201.4
[M+Na-2H]- 298.12320 162.9
[M]+ 277.14798 163.0
[M]- 277.14908 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe